CID 10015543

Iodomethyl benzoate

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OCI

InChI

InChI=1S/C8H7IO2/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

KCQMUFYIGUHOMQ-UHFFFAOYSA-N

Compound name

iodomethyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 221
Patents: 261.94907 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.956346	140.5
[M+Na]+	284.938288	141.0
[M-H]-	260.941794	137.0
[M+NH4]+	279.982893	156.3
[M+K]+	300.912228	145.7
[M+H-H2O]+	244.946330	131.1
[M+HCOO]-	306.947271	159.5
[M+CH3COO]-	320.962921	183.4
[M+Na-2H]-	282.923736	135.1
[M]+	261.94852142	138.9
[M]-	261.94961858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe